CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12912 (10678)

Formula C₁₄H₁₂N₄OS

MW 284.34

InChIKey XHWRWCSCBDLOLM-HEBYQKOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.9411

PSA 109.96

MR 80.0941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.03807

PM7_Total_Energy_ev -3098.14826

PM7_Electronic_Energy_ev -21351.69391

PM7_Dipole_Debye 4.76255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 281.56

PM7_COSMO_Volue_cubic_ang 317.72

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.657

PM7_Global_Hardness_ev 3.8285

PM7_Global_Softness_ev 0.26119890296460757

PM7_Chemical_Potential_ev -4.7195

PM7_Electronigativity_ev 4.7195

PM7_Back_Donation_Energy_ev -0.957125

PM7_Electrophilicity_ev 2.908930423142223

OPENEYE_Name 2-amino-6-methyl-5-(4-pyridylsulfanyl)-3~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1C)Sc3ccncc3)c(=O)[nH]c(n2)N

Canonical_SMILES Cc1ccc2c(c1Sc1ccncc1)c(=O)[nH]c(n2)N

InChI 1/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)/f/h18H,15H2

InChI_3D 1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,6,8,10,9,7,11,12,13,18,15,16,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s7d8;s7;;s8;s5d6;s9d13;s12s13;s13;d12;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;s18;s18;/rC:0,1.0056,0;.8679,1.5135,0;2.3794,-4.1232,0;3.2474,-2.6209,0;3.2497,-4.6261,0;4.1177,-3.1238,0;1.7371,0,0;;1.7358,1.0056,0;2.3826,-3.1232,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.1233,-4.129,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8673,-2.2477,0;-.4337,1.2543,0;.8679,2.0135,0;1.9459,-4.3724,0;3.2468,-2.1209,0;3.2481,-5.1261,0;4.5501,-2.8727,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.9078,-.2477,0;4.3392,2.0082,0;4.7725,1.2583,0;

Duplicates DB12912

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.sdf

Formula	C₁₄H₁₂N₄OS
MW	284.34
InChIKey	XHWRWCSCBDLOLM-HEBYQKOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.9411
PSA	109.96
MR	80.0941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.03807
PM7_Total_Energy_ev	-3098.14826
PM7_Electronic_Energy_ev	-21351.69391
PM7_Dipole_Debye	4.76255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	281.56
PM7_COSMO_Volue_cubic_ang	317.72
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.657
PM7_Global_Hardness_ev	3.8285
PM7_Global_Softness_ev	0.26119890296460757
PM7_Chemical_Potential_ev	-4.7195
PM7_Electronigativity_ev	4.7195
PM7_Back_Donation_Energy_ev	-0.957125
PM7_Electrophilicity_ev	2.908930423142223
OPENEYE_Name	2-amino-6-methyl-5-(4-pyridylsulfanyl)-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1C)Sc3ccncc3)c(=O)[nH]c(n2)N
Canonical_SMILES	Cc1ccc2c(c1Sc1ccncc1)c(=O)[nH]c(n2)N
InChI	1/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)/f/h18H,15H2
InChI_3D	1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,6,8,10,9,7,11,12,13,18,15,16,17,19,20/E:(4,5)(6,7)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2d7;s3d4;s7d8;s7;;s8;s5d6;s9d13;s12s13;s13;d12;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s17;s18;s18;/rC:0,1.0056,0;.8679,1.5135,0;2.3794,-4.1232,0;3.2474,-2.6209,0;3.2497,-4.6261,0;4.1177,-3.1238,0;1.7371,0,0;;1.7358,1.0056,0;2.3826,-3.1232,0;.8679,-.4977,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.1233,-4.129,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8673,-2.2477,0;-.4337,1.2543,0;.8679,2.0135,0;1.9459,-4.3724,0;3.2468,-2.1209,0;3.2481,-5.1261,0;4.5501,-2.8727,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;3.9078,-.2477,0;4.3392,2.0082,0;4.7725,1.2583,0;
Duplicates	DB12912
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12912.sdf